2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone

C29H36BrF3N4O2 — CID 58591054

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)C)CC1
InChIInChI=1S/C29H36BrF3N4O2/c1-19(2)26-18-36(14-15-37(26)27(39)16-21-10-12-35(13-11-21)20(3)38)28(25-9-8-24(30)17-34-25)22-4-6-23(7-5-22)29(31,32)33/h4-9,17,19,21,26,28H,10-16,18H2,1-3H3/t26-,28?/m1/s1
InChIKeyWYGPLJOMOQNCRH-HSLSYKTRSA-N
MW609.53 g/mol
LogP5.77
Rot. Bonds6

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 58591054) has the molecular formula C29H36BrF3N4O2 and a molecular weight of 609.53 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone
PubChem CID58591054
Molecular FormulaC29H36BrF3N4O2
Molecular Weight609.53 g/mol
Exact Mass608.20
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)C)CC1
InChIInChI=1S/C29H36BrF3N4O2/c1-19(2)26-18-36(14-15-37(26)27(39)16-21-10-12-35(13-11-21)20(3)38)28(25-9-8-24(30)17-34-25)22-4-6-23(7-5-22)29(31,32)33/h4-9,17,19,21,26,28H,10-16,18H2,1-3H3/t26-,28?/m1/s1
InChIKeyWYGPLJOMOQNCRH-HSLSYKTRSA-N
XLogP5.77
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

(2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 464036
Sch 350634
CID 511332
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-3-pyridyl)methanone
CID 9575320
[4-[4-[(Z)-C-(4-bromophenyl)-N-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-3-pyridyl)methanone
CID 9574357
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-methyl-3-pyridyl)methanone
CID 9579318
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-butyryl)-piperazin-1-yl]-acetonitrile
CID 10364589
2-(1-Acetylpiperidin-4-yl)-1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
CID 10745444
[4-[4-[(E)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 5479841
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 5482298
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 5496105
N-(4-ethylbenzyl)-N-methyl-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide
CID 24793023
2,2-Dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 56675904

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone (CID 58591054) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)C)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The InChIKey is WYGPLJOMOQNCRH-HSLSYKTRSA-N. The full InChI is InChI=1S/C29H36BrF3N4O2/c1-19(2)26-18-36(14-15-37(26)27(39)16-21-10-12-35(13-11-21)20(3)38)28(25-9-8-24(30)17-34-25)22-4-6-23(7-5-22)29(31,32)33/h4-9,17,19,21,26,28H,10-16,18H2,1-3H3/t26-,28?/m1/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 609.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 58591054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).